1-{2-[(1-ethenyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-2-methylpropan-1-one

• ChemBase ID: 733381
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: N1(C(=O)C(C)C)CC2(CN(Cc3cn(nc3)C=C)CC2)CCC1
• Canonical SMILES: C=Cn1ncc(c1)CN1CCC2(C1)CCCN(C2)C(=O)C(C)C
• InChI: InChI=1S/C18H28N4O/c1-4-22-12-16(10-19-22)11-20-9-7-18(13-20)6-5-8-21(14-18)17(23)15(2)3/h4,10,12,15H,1,5-9,11,13-14H2,2-3H3
• InChIKey: GKQYBDCUKLQKEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1-ethenyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-2-methylpropan-1-one
• IUPAC Traditional name: 1-{2-[(1-ethenylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-2-methylpropan-1-one
• Synonyms: 7-isobutyryl-2-[(1-vinyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8659502
• LogD (pH = 7.4): 0.904919
• Log P: 1.8653758
• Molar Refractivity: 103.4505 cm^3
• Polarizability: 35.86577 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.71
• LOG S: -2.97
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4